248
  -OEChem-05302104112D

 20 19  0     0  0  0  0  0  0999 V2000
    5.4641    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
93.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADBgAQCCAMAAgAIAACQCAAAAAAAAAAAAACIAAACAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
carboxymethyl(trimethyl)ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
carboxymethyl(trimethyl)ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
carboxymethyl(trimethyl)azanium

> <PUBCHEM_IUPAC_NAME>
carboxymethyl(trimethyl)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-2-oxoethyl(trimethyl)azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carboxymethyl(trimethyl)ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
KWIUHFFTVRNATP-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
118.086803626

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12NO2+

> <PUBCHEM_MOLECULAR_WEIGHT>
118.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.086803626

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
